CID 169450595

Crt

Structural Information

Molecular Formula
C37H64N12O12S2
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CCCN=C(N)N)N)C(=O)O)C(C)C)CO
InChI
InChI=1S/C37H64N12O12S2/c1-6-18(4)27-33(57)42-13-25(52)49-12-8-10-24(49)32(56)44-22(14-50)31(55)46-26(17(2)3)34(58)45-23(36(60)61)16-63-62-15-20(38)29(53)43-21(9-7-11-41-37(39)40)30(54)48-28(19(5)51)35(59)47-27/h17-24,26-28,50-51H,6-16,38H2,1-5H3,(H,42,57)(H,43,53)(H,44,56)(H,45,58)(H,46,55)(H,47,59)(H,48,54)(H,60,61)(H4,39,40,41)/t18-,19+,20-,21-,22-,23-,24-,26-,27-,28-/m0/s1
InChIKey
NVZFEKOKXWXBNJ-KPFCNXGFSA-N
Compound name
(6S,9S,12S,15R,20R,23S,26S,29S)-15-amino-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-9-[(1R)-1-hydroxyethyl]-26-(hydroxymethyl)-2,5,8,11,14,22,25,28-octaoxo-23-propan-2-yl-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.42084 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.42812 276.5
[M+Na]+ 955.41006 277.2
[M-H]- 931.41356 264.5
[M+NH4]+ 950.45466 272.7
[M+K]+ 971.38400 261.8
[M+H-H2O]+ 915.41810 245.8
[M+HCOO]- 977.41904 273.1
[M+CH3COO]- 991.43469 275.7
[M+Na-2H]- 953.39551 282.0
[M]+ 932.42029 286.3
[M]- 932.42139 286.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.